4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C19H20BrN3O4 — CID 71833539

IUPAC4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C19H20BrN3O4/c1-12(22-19(25)13-4-7-15(20)8-5-13)18(24)23-21-11-14-6-9-16(26-2)10-17(14)27-3/h4-12H,1-3H3,(H,22,25)(H,23,24)
InChIKeyHDGBWAJAXPHOHI-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.73
Rot. Bonds7

About 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 71833539) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID71833539
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C19H20BrN3O4/c1-12(22-19(25)13-4-7-15(20)8-5-13)18(24)23-21-11-14-6-9-16(26-2)10-17(14)27-3/h4-12H,1-3H3,(H,22,25)(H,23,24)
InChIKeyHDGBWAJAXPHOHI-UHFFFAOYSA-N
XLogP2.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
N-[1-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 135683737
N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3922997
N-[1-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 135613798
4-methoxy-N-[1-[2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4033480
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
N-[1-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3981650
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
N-[1-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3926301
N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 135717378
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 71833539) is 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is COc1ccc(C=NNC(=O)C(C)NC(=O)c2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is HDGBWAJAXPHOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-12(22-19(25)13-4-7-15(20)8-5-13)18(24)23-21-11-14-6-9-16(26-2)10-17(14)27-3/h4-12H,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 434.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71833539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).